3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.2787 -2.6343 -1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 0.3610 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 1.6062 -1.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 -0.0432 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -1.0989 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -2.4999 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 0.2548 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -2.9165 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 -0.7306 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 -2.1352 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 1.5858 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -0.3874 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 0.9358 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.9221 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1488 0.7039 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 2.6973 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 1.2946 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 1.0845 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 -0.9784 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 -0.9768 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -2.5589 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -3.2045 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -3.9781 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -2.8080 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 -1.1537 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 2.9525 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 3.2970 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 2.3496 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 3.3726 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 0.4638 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6522 2.1487 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 1.5506 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4482 0.6756 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 0.9587 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 2.1429 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 7,9-dimethyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxylate
4.2 InChl
InChI=1S/C14H17NO3/c1-9-7-10(2)13-11(8-9)12(16)5-4-6-15(13)14(17)18-3/h7-8H,4-6H2,1-3H3
4.3 InChlKey
LJLULFIFHATTHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C(=O)CCCN2C(=O)OC)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
